3-[5-(diphenylmethyl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase编号: 592444
• 分子式: C19H14N4O
• 平均质量: 314.34066
• 单一同位素质量: 314.11676109
• SMILES: n1c(onc1c1nnccc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1onc(n1)c1cccnn1)c1ccccc1
• InChI: InChI=1S/C19H14N4O/c1-3-8-14(9-4-1)17(15-10-5-2-6-11-15)19-21-18(23-24-19)16-12-7-13-20-22-16/h1-13,17H
• InChIKey: XEYLNPKWCNJMKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(diphenylmethyl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-[5-(diphenylmethyl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-[5-(diphenylmethyl)-1,2,4-oxadiazol-3-yl]pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8746302
• LogD (pH = 7.4): 3.874632
• Log P: 3.874632
• 摩尔折射率: 103.2517 cm^3
• 极化性: 34.895126 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.69
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4